AOZULIPNCSYQDU-UHFFFAOYSA-N

Name: AOZULIPNCSYQDU-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₄₁H₂₉F₅N₈O₂ — CID 157184894

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC4-[3-(4-ethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyridine

SMILESCCOc1ccc(-n2nnc(-c3ccc(F)cc3)c2-c2ccncc2)cc1.Fc1ccc(-c2nnn(-c3ccc(OC(F)(F)F)cc3)c2-c2ccncc2)cc1

InChIInChI=1S/C21H17FN4O.C20H12F4N4O/c1-2-27-19-9-7-18(8-10-19)26-21(16-11-13-23-14-12-16)20(24-25-26)15-3-5-17(22)6-4-15;21-15-3-1-13(2-4-15)18-19(14-9-11-25-12-10-14)28(27-26-18)16-5-7-17(8-6-16)29-20(22,23)24/h3-14H,2H2,1H3;1-12H

InChIKeyAOZULIPNCSYQDU-UHFFFAOYSA-N

MW760.73 g/mol

LogP9.57

Rot. Bonds9

About AOZULIPNCSYQDU-UHFFFAOYSA-N

AOZULIPNCSYQDU-UHFFFAOYSA-N (PubChem CID 157184894) has the molecular formula C₄₁H₂₉F₅N₈O₂ and a molecular weight of 760.73 g/mol. Its IUPAC name is 4-[3-(4-ethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyridine.

Molecular Properties

Compound Name	AOZULIPNCSYQDU-UHFFFAOYSA-N
PubChem CID	157184894
Molecular Formula	C₄₁H₂₉F₅N₈O₂
Molecular Weight	760.73 g/mol
Exact Mass	760.23
IUPAC Name	4-[3-(4-ethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyridine
SMILES	CCOc1ccc(-n2nnc(-c3ccc(F)cc3)c2-c2ccncc2)cc1.Fc1ccc(-c2nnn(-c3ccc(OC(F)(F)F)cc3)c2-c2ccncc2)cc1
InChI	InChI=1S/C21H17FN4O.C20H12F4N4O/c1-2-27-19-9-7-18(8-10-19)26-21(16-11-13-23-14-12-16)20(24-25-26)15-3-5-17(22)6-4-15;21-15-3-1-13(2-4-15)18-19(14-9-11-25-12-10-14)28(27-26-18)16-5-7-17(8-6-16)29-20(22,23)24/h3-14H,2H2,1H3;1-12H
InChIKey	AOZULIPNCSYQDU-UHFFFAOYSA-N
XLogP	9.57
TPSA	105.66 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.73
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of AOZULIPNCSYQDU-UHFFFAOYSA-N?

The IUPAC name of AOZULIPNCSYQDU-UHFFFAOYSA-N (CID 157184894) is 4-[3-(4-ethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyridine.

What is the SMILES notation for AOZULIPNCSYQDU-UHFFFAOYSA-N?

The canonical SMILES for AOZULIPNCSYQDU-UHFFFAOYSA-N is CCOc1ccc(-n2nnc(-c3ccc(F)cc3)c2-c2ccncc2)cc1.Fc1ccc(-c2nnn(-c3ccc(OC(F)(F)F)cc3)c2-c2ccncc2)cc1.

What is the InChIKey of AOZULIPNCSYQDU-UHFFFAOYSA-N?

The InChIKey is AOZULIPNCSYQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O.C20H12F4N4O/c1-2-27-19-9-7-18(8-10-19)26-21(16-11-13-23-14-12-16)20(24-25-26)15-3-5-17(22)6-4-15;21-15-3-1-13(2-4-15)18-19(14-9-11-25-12-10-14)28(27-26-18)16-5-7-17(8-6-16)29-20(22,23)24/h3-14H,2H2,1H3;1-12H.

What are the key properties of AOZULIPNCSYQDU-UHFFFAOYSA-N?

AOZULIPNCSYQDU-UHFFFAOYSA-N has a molecular weight of 760.73 g/mol, XLogP of 9.57, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for AOZULIPNCSYQDU-UHFFFAOYSA-N is sourced from PubChem (CID 157184894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 157184894 — identifiers, structure, computed properties (public domain)

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